TRIQS / dft_tools

Interface to DFT codes
https://triqs.github.io/dft_tools
Other
40 stars 38 forks source link

Added parameter kpts_to_write to SumkDFT.calc_density_correction #170

Closed merkelm closed 3 years ago

merkelm commented 3 years ago

Default behavior unchanged. If parameter kpts_to_write is given and if dm_type=='vasp', only the selected k points are written to the density correction GAMMA file. Can be used for running Vasp with symmetries, where Vasp requires only the density correction from the irreducible Brillouin zone.